2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one

C16H13F3N4O2 — CID 137026510

IUPAC2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-n2cc(Cc3ccc(OC(F)(F)F)cc3)cn2)cc(=O)[nH]1
InChIInChI=1S/C16H13F3N4O2/c1-10-21-14(7-15(24)22-10)23-9-12(8-20-23)6-11-2-4-13(5-3-11)25-16(17,18)19/h2-5,7-9H,6H2,1H3,(H,21,22,24)
InChIKeyZSKQIQOWDMMMGB-UHFFFAOYSA-N
MW350.30 g/mol
LogP2.75
Rot. Bonds4

About 2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one

2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one (PubChem CID 137026510) has the molecular formula C16H13F3N4O2 and a molecular weight of 350.30 g/mol. Its IUPAC name is 2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one
PubChem CID137026510
Molecular FormulaC16H13F3N4O2
Molecular Weight350.30 g/mol
Exact Mass350.10
IUPAC Name2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one
SMILESCc1nc(-n2cc(Cc3ccc(OC(F)(F)F)cc3)cn2)cc(=O)[nH]1
InChIInChI=1S/C16H13F3N4O2/c1-10-21-14(7-15(24)22-10)23-9-12(8-20-23)6-11-2-4-13(5-3-11)25-16(17,18)19/h2-5,7-9H,6H2,1H3,(H,21,22,24)
InChIKeyZSKQIQOWDMMMGB-UHFFFAOYSA-N
XLogP2.75
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-oxo-2-pyrazol-1-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 44231440
N-[(1S)-1-(4-methoxyphenyl)ethyl]-6-oxo-2-pyrazol-1-yl-1H-pyrimidine-5-carboxamide
CID 57878392
6-[(E)-2-[4-(difluoromethoxy)phenyl]ethenyl]-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135460459
N-(1-benzylpyrazol-3-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 145973912
7-(difluoromethyl)-N-[(4-methoxyphenyl)methyl]-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153027
7-(difluoromethyl)-N-[2-(2-methoxyphenyl)ethyl]-5-methylidene-4H-pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 136153031
4-Hydroxy-6-(1H-pyrazol-1-yl)-N-(4-(trifluoromethyloxy)benzyl)nicotinamide
CID 172243209
2-(2-Pyrazol-1-ylethyl)-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 56596082
2-[(1-Methylpyrazol-4-yl)methyl]-6-[4-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 58044330
(E)-N-[1-(5,5-Difluoro-hexyl)-1H-pyrazol-3-yl]-3-(4-methoxy-phenyl)-acrylamide
CID 66929501
N-[1-(5,5-difluorohexyl)pyrazol-3-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 66929503
2-[3-(2,5-Difluoro-4-methoxyphenyl)propyl]pyrazol-3-amine
CID 67052555

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The IUPAC name of 2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one (CID 137026510) is 2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one is Cc1nc(-n2cc(Cc3ccc(OC(F)(F)F)cc3)cn2)cc(=O)[nH]1.
What is the InChIKey of 2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
The InChIKey is ZSKQIQOWDMMMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2/c1-10-21-14(7-15(24)22-10)23-9-12(8-20-23)6-11-2-4-13(5-3-11)25-16(17,18)19/h2-5,7-9H,6H2,1H3,(H,21,22,24).
What are the key properties of 2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one?
2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one has a molecular weight of 350.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]pyrazol-1-yl]-1H-pyrimidin-6-one is sourced from PubChem (CID 137026510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).